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4036-30-0 molecular structure
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diphenyl butanedioate

ChemBase ID: 801009
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
O(C(=O)CCC(=O)Oc1ccccc1)c1ccccc1
Canonical SMILES:
O=C(Oc1ccccc1)CCC(=O)Oc1ccccc1
InChI:
InChI=1S/C16H14O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey:
YDPPRPIIZGLGCJ-UHFFFAOYSA-N

Cite this record

CBID:801009 http://www.chembase.cn/molecule-801009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diphenyl butanedioate
IUPAC Traditional name
diphenyl butanedioate
Synonyms
(S)-2-Phenyl succinic acid
CAS Number
4036-30-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17217 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17217 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.209222  LogD (pH = 7.4) 3.209222 
Log P 3.209222  Molar Refractivity 72.6304 cm3
Polarizability 28.777477 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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